(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

C35H43N9O9S — CID 156582957

IUPAC(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILESC/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O
InChIInChI=1S/C35H43N9O9S/c1-8-21-33(51)44(6)15-27(47)39-18(3)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)38-17(2)29(48)40-21/h8-11,13,16-18,23,36H,12,14-15H2,1-7H3,(H,37,52)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,43,50)/b21-8-/t17-,18-,23+,35+/m1/s1
InChIKeyJXUQPNLBWOOGRB-HAIQEQOSSA-N
MW765.85 g/mol
LogP-0.27
Rot. Bonds4

About (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (PubChem CID 156582957) has the molecular formula C35H43N9O9S and a molecular weight of 765.85 g/mol. Its IUPAC name is (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
PubChem CID156582957
Molecular FormulaC35H43N9O9S
Molecular Weight765.85 g/mol
Exact Mass765.29
IUPAC Name(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILESC/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O
InChIInChI=1S/C35H43N9O9S/c1-8-21-33(51)44(6)15-27(47)39-18(3)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)38-17(2)29(48)40-21/h8-11,13,16-18,23,36H,12,14-15H2,1-7H3,(H,37,52)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,43,50)/b21-8-/t17-,18-,23+,35+/m1/s1
InChIKeyJXUQPNLBWOOGRB-HAIQEQOSSA-N
XLogP-0.27
TPSA249.89 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.85
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (CID 156582957) is (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is C/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O.
What is the InChIKey of (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
The InChIKey is JXUQPNLBWOOGRB-HAIQEQOSSA-N. The full InChI is InChI=1S/C35H43N9O9S/c1-8-21-33(51)44(6)15-27(47)39-18(3)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)38-17(2)29(48)40-21/h8-11,13,16-18,23,36H,12,14-15H2,1-7H3,(H,37,52)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,43,50)/b21-8-/t17-,18-,23+,35+/m1/s1.
What are the key properties of (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?
(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone has a molecular weight of 765.85 g/mol, XLogP of -0.27, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 156582957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).